Geometric phase for collinear conical intersections. I. Geometric phase angle and vector potentials
Abstract
We present a method for properly treating collinear conical intersections in triatomic systems. The general vector potential (gauge theory) approach for including the geometric phase effects associated with collinear conical intersections in hyperspherical coordinates is presented. The current study develops an introductory method in the treatment of collinear conical intersections by using the phase angle method. The geometric phase angle, η, in terms of purely internal coordinates is derived using the example of a spin-aligned quartet lithium triatomic system. A numerical fit and thus an analytical form for the associated vector potentials are explicitly derived for this triatomic A3 system. The application of this methodology to AB2 and ABC systems is also discussed.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 09, 2011
- Source ID
- 10.1063/1.3549725
Entities
People
- Brian K Kendrick
- Daniel A. Brue
- Gregory A. Parker
- Juan D. Blandon
- Xuan Li
Organizations
- Air Force Office of Scientific Research
- Los Alamos National Laboratory
- National Science Foundation
- Office of Defense Programs
- University of British Columbia
- University of Oklahoma